Theoretical insights into TM@PHEs as single-atom catalysts for water splitting based on density functional theory

Literature Information

Publication Date 2021-12-01
DOI 10.1039/D1CP03340A
Impact Factor 3.676
Authors

Yongzhen Jiang, Wenxu Zou, Yadong Li, Yingxiang Cai


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Abstract

Single-atom catalysis is the new frontier of heterogeneous catalysis and has attracted considerable attention as it exhibits great potential in hydrogen evolution to mitigate energy crisis and environmental issues. The support materials for single-atom catalysts (SACs) play a significant role in stabilizing the metal atoms, preventing their aggregation, and enhancing the catalytic activity. Two-dimensional sp2 hybridized PHE–graphene might be a real support for SACs due to the potential energy well induced by its enneagon, hexagon and pentagon carbon rings. In this study, eleven transition metal (TM) atoms adsorbed on PHE–graphene (TM@PHEs) are taken into account based on density functional theory (DFT) and PHE-graphene is proved to be an ideal single-atom carrier for water splitting. In particular, the TM@PHEs (TM = Fe, Ni, Ru, and Pd) exhibit high catalytic activity toward the hydrogen evolution reaction (HER). The reaction path of water splitting is also determined. Due to their much lower energy barrier, both Fe@PHE and Ru@PHE are more promising SACs. In addition, the charge density difference, Bader charge analysis and spin projected density of states (PDOS) are investigated.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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